trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate

C29H38N6O4 — CID 163937781

IUPACtrans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CNC(=O)N(C)N(C)c3ccccc3)cc2)C1
InChIInChI=1S/C29H38N6O4/c1-20(2)38-28(36)22-10-9-13-25(18-22)39-24-16-14-21(15-17-24)27-26(33(3)32-31-27)19-30-29(37)35(5)34(4)23-11-7-6-8-12-23/h6-8,11-12,14-17,20,22,25H,9-10,13,18-19H2,1-5H3,(H,30,37)/t22-,25-/m0/s1
InChIKeyDYRQYYMMJFSUAL-DHLKQENFSA-N
MW534.66 g/mol
LogP4.56
Rot. Bonds9

About trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate

trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate (PubChem CID 163937781) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate
PubChem CID163937781
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC Nametrans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CNC(=O)N(C)N(C)c3ccccc3)cc2)C1
InChIInChI=1S/C29H38N6O4/c1-20(2)38-28(36)22-10-9-13-25(18-22)39-24-16-14-21(15-17-24)27-26(33(3)32-31-27)19-30-29(37)35(5)34(4)23-11-7-6-8-12-23/h6-8,11-12,14-17,20,22,25H,9-10,13,18-19H2,1-5H3,(H,30,37)/t22-,25-/m0/s1
InChIKeyDYRQYYMMJFSUAL-DHLKQENFSA-N
XLogP4.56
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate (CID 163937781) is trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate is CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CNC(=O)N(C)N(C)c3ccccc3)cc2)C1.
What is the InChIKey of trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate?
The InChIKey is DYRQYYMMJFSUAL-DHLKQENFSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-20(2)38-28(36)22-10-9-13-25(18-22)39-24-16-14-21(15-17-24)27-26(33(3)32-31-27)19-30-29(37)35(5)34(4)23-11-7-6-8-12-23/h6-8,11-12,14-17,20,22,25H,9-10,13,18-19H2,1-5H3,(H,30,37)/t22-,25-/m0/s1.
What are the key properties of trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate?
trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163937781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).